Bonding analysis and electronic structure of transition metal-benzoquinoline complexes: A theoretical study

Bouchakri N.; Benmachiche A.; Zouchoune B.

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Bonding analysis and electronic structure of transition metal-benzoquinoline complexes: A theoretical study

机译：过渡金属-苯并喹啉配合物的键合分析和电子结构：理论研究

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The geometric and electronic structures of a series of hypothetical compounds of the types CpM(C_(13)H_9N) and (CO) _3M(C_(13)H_9N) (M = first row transition metal and C_(13)H_9N = 7,8-benzoquinoline) have been investigated by means of density functional theory (DFT). The benzoquinoline ligand can bind to the metal through η~1-η~6 coordination modes, adopting structures of types a, b and c, in agreement with the electron count and the nature of the metal. In the investigated species, the most favored closed-shell count is 18-MVE, except for the Ti and V models which prefer the open-shell 16-MVE configuration. This study has shown the difference in the coordination ability of this heteropolycyclic ligand and coordination of the inner C_6 ring is less favored than the outer C_6 and C _5N rings, in agreement with the π-electron density localization.

机译：一系列类型为CpM（C_（13_H_9N）和（CO）_3M（C_（13_H_9N））的假设化合物的几何和电子结构（M =第一行过渡金属和C_（13）H_9N = 7，已经通过密度泛函理论（DFT）研究了8-苯并喹啉）。苯并喹啉配体可以通过η〜1-η〜6配位方式与金属结合，并采用a，b和c型结构，与电子的数量和金属的性质一致。在研究的物种中，最喜欢的闭壳计数是18-MVE，除了Ti和V模型更喜欢开壳的16-MVE配置。这项研究表明，该杂多环配体的配位能力的差异和内C_6环的配位比外C_6和C _5N环的配位差，这与π电子密度局部化相符。

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《Polyhedron: The International Journal for Inorganic and Organometallic Chemistry》 |2011年第16期|共10页
作者
Bouchakri N.; Benmachiche A.; Zouchoune B.;
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正文语种 eng
中图分类无机化学;
关键词
Benzoquinoline ligand; Bonding analysis; Density functional theory; Electronic structure; Transition metal;

机译：苯并喹啉配体键合分析密度泛函理论电子结构过渡金属;

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Bonding analysis and electronic structure of transition metal-benzoquinoline complexes: A theoretical study

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